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    CAS 491878-07-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 491878-07-0, Doripenem impurity 1, Doripenem cc, (4-nitrophenyl)methyl ester, Schembl7807937, Zinc150481421
    Molecular Formula
    C30H34N6O12S2
    Molecular Weight
    734.8  g/mol
    InChI Key
    NFGMWAKGHQALBE-KVGGNSOTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C30H34N6O12S2/c1-16-25-24(17(2)37)28(38)34(25)26(29(39)47-14-18-3-7-20(8-4-18)35(41)42)27(16)49-23-11-22(12-32-50(31,45)46)33(13-23)30(40)48-15-19-5-9-21(10-6-19)36(43)44/h3-10,16-17,22-25,32,37H,11-15H2,1-2H3,(H2,31,45,46)/t16-,17-,22+,23+,24-,25-/m1/s1
    2.1.3 InChI Key
    NFGMWAKGHQALBE-KVGGNSOTSA-N
    2.1.4 Canonical SMILES
    CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CNS(=O)(=O)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CNS(=O)(=O)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 491878-07-0

    2. Doripenem Impurity 1

    3. Doripenem Cc

    4. (4-nitrophenyl)methyl Ester

    5. Schembl7807937

    6. Zinc150481421

    7. 878d070

    8. (4-nitrophenyl)methyl (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3-[(3s,5s)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

    9. (4r,5s,6s)-3-[[(3s,5s)-5-[[(aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid

    10. (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3-[[(3s,5s)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidine-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic Acid 4-nitrobenzyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 734.8 g/mol
    Molecular Formula C30H34N6O12S2
    XLogP32.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count13
    Exact Mass734.16761289 g/mol
    Monoisotopic Mass734.16761289 g/mol
    Topological Polar Surface Area294 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1460
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1